[2-(2,5-dioxooxolan-3-yl)-4,4-dimethylpentan-2-yl] 2-methylbutanoate

C16H26O5 — CID 23561922

IUPAC[2-(2,5-dioxooxolan-3-yl)-4,4-dimethylpentan-2-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC(C)(CC(C)(C)C)C1CC(=O)OC1=O
InChIInChI=1S/C16H26O5/c1-7-10(2)13(18)21-16(6,9-15(3,4)5)11-8-12(17)20-14(11)19/h10-11H,7-9H2,1-6H3
InChIKeyCXTIVIZSIGAHQP-UHFFFAOYSA-N
MW298.38 g/mol
LogP2.86
Rot. Bonds5

About [2-(2,5-dioxooxolan-3-yl)-4,4-dimethylpentan-2-yl] 2-methylbutanoate

[2-(2,5-dioxooxolan-3-yl)-4,4-dimethylpentan-2-yl] 2-methylbutanoate (PubChem CID 23561922) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is [2-(2,5-dioxooxolan-3-yl)-4,4-dimethylpentan-2-yl] 2-methylbutanoate.

Molecular Properties

Compound Name[2-(2,5-dioxooxolan-3-yl)-4,4-dimethylpentan-2-yl] 2-methylbutanoate
PubChem CID23561922
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Name[2-(2,5-dioxooxolan-3-yl)-4,4-dimethylpentan-2-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC(C)(CC(C)(C)C)C1CC(=O)OC1=O
InChIInChI=1S/C16H26O5/c1-7-10(2)13(18)21-16(6,9-15(3,4)5)11-8-12(17)20-14(11)19/h10-11H,7-9H2,1-6H3
InChIKeyCXTIVIZSIGAHQP-UHFFFAOYSA-N
XLogP2.86
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(2-methylbutan-2-yl)oxolane-2,5-dione
CID 567164
3-tert-butyloxolane-2,5-dione
CID 10820811
2,4-dimethylpentan-2-yl 2-methylbutanoate
CID 121443885
(2-ethyl-5-oxo-3-propan-2-yloxolan-3-yl) 2-methylbutanoate
CID 118546512
2-methylbutan-2-yl 2-methyl-3-(oxiran-2-yl)propanoate
CID 155484065
2-(1-adamantyl)propan-2-yl 2-methylbutanoate
CID 22964827
(3-methyl-5-oxo-2-propan-2-yloxolan-3-yl) 2-methylbutanoate
CID 118546530
[(2S,3R,4R)-2,3-dimethyl-6-oxooxan-4-yl]methyl (2R)-2-methylbutanoate
CID 162819117
2,2-dimethylpropane;3-propan-2-yloxolane-2,5-dione
CID 145340196
1,1,1,2,3,3,3-heptafluoropropan-2-yl 2-methylbutanoate
CID 153303704
1,1,2,2,3,3-hexafluorobutyl 2-methylbutanoate
CID 129082618
3-(3,3-difluorobutan-2-yl)oxolane-2,5-dione
CID 121369308

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dioxooxolan-3-yl)-4,4-dimethylpentan-2-yl] 2-methylbutanoate?
The IUPAC name of [2-(2,5-dioxooxolan-3-yl)-4,4-dimethylpentan-2-yl] 2-methylbutanoate (CID 23561922) is [2-(2,5-dioxooxolan-3-yl)-4,4-dimethylpentan-2-yl] 2-methylbutanoate.
What is the SMILES notation for [2-(2,5-dioxooxolan-3-yl)-4,4-dimethylpentan-2-yl] 2-methylbutanoate?
The canonical SMILES for [2-(2,5-dioxooxolan-3-yl)-4,4-dimethylpentan-2-yl] 2-methylbutanoate is CCC(C)C(=O)OC(C)(CC(C)(C)C)C1CC(=O)OC1=O.
What is the InChIKey of [2-(2,5-dioxooxolan-3-yl)-4,4-dimethylpentan-2-yl] 2-methylbutanoate?
The InChIKey is CXTIVIZSIGAHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O5/c1-7-10(2)13(18)21-16(6,9-15(3,4)5)11-8-12(17)20-14(11)19/h10-11H,7-9H2,1-6H3.
What are the key properties of [2-(2,5-dioxooxolan-3-yl)-4,4-dimethylpentan-2-yl] 2-methylbutanoate?
[2-(2,5-dioxooxolan-3-yl)-4,4-dimethylpentan-2-yl] 2-methylbutanoate has a molecular weight of 298.38 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dioxooxolan-3-yl)-4,4-dimethylpentan-2-yl] 2-methylbutanoate is sourced from PubChem (CID 23561922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).